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Plant Name |
Plant List having: (+)-Eudesma-4(14),7(11)-Diene-3-One | 1 | Begonia palmata |
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Details of : (+)-Eudesma-4(14),7(11)-Diene-3-One
Canonical Smiles : CC(=C1CCC2(CCCC(=C)C2C1)C)C
Inchi Key : RMZHSBMIZBMVMN-YSSOQSIOSA-N
IUPAC : (8aR)-8a-methyl-4-methylidene-6-propan-2-ylidene-2,3,4a,5,7,8-hexahydro-1H-naphthalene
Pubchem ID : 6432497
Smiles : C=C1CCCC2(C)CCC(=C(C)C)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 245.61
Density : 0.831
nHA : 0
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 2
TPSA : 0
logS : -4.929
logP: 5.114
logD7.4 : 4.299
ABSORPTION
Caco-2 Permeability : -4.577
MDCK Permeability : 0.0000128648
Pgp-inhibitor : 0.637
Pgp-substrate : 0
HIA : 0.002
F20% : 0.891
F30% : 0.016
DISTRIBUTION
PPB : 0.957061
VD : 3.544
BBB Penetration : 0.702
Fu : 0.023445
METABOLISM
CYP 1A2 inhibitor : 0.425
CYP 1A2 substrate : 0.502
CYP 2C19 inhibitor : 0.258
CYP 2C19 substrate : 0.864
CYP 2C9 inhibitor : 0.281
CYP 2C9 substrate : 0.479
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.527
CYP 3A4 inhibitor : 0.175
CYP 3A4 substrate : 0.255
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MEDICINAL CHEMISTRY
QED : 0.494
SAscore : 4.015
Fsp : 0.733
MCE-18 : 34
NPscore : 3.099
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.106
DILI : 0.176
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.115
Skin Sensitization : 0.071
Carcinogencity : 0.184
Eye Corrosion : 0.014
Eye Irritation : 0.866
Respiratory Toxicity : 0.162
Bioconcentration Factor : 3.154
IGC50 : 4.412
LC50FM : 5.809
LC50DM : 5.415
NR-AR : 0.014
NR-AR-LBD: 0.004
NR-AhR : 0.005
NR-Aromatase : 0.014
NR-ER : 0.182
NR-ER-LBD : 0.101
NR-PPAR-gamma : 0.01
SR-ARE : 0.029
SR-ATAD5 : 0.004
SR-HSE : 0.177
SR-MMP : 0.035
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.35
t1/2 : 0.088
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